3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
3.0800 1.4795 -0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0133 4.1398 0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 2.4206 -0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7254 3.4354 1.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 4.5936 1.2793 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4595 3.5765 0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1335 2.8766 -2.3672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4582 0.8953 -1.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3161 -0.4567 -0.8935 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4679 0.6306 0.5881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7758 2.5454 0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0876 -2.5249 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1822 -5.0724 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8031 -6.1284 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2276 -2.6989 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 2.6060 0.3620 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0730 3.5200 0.3674 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3236 2.7460 0.7847 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1408 2.5726 -0.9743 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7881 1.9769 -0.5770 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4262 3.8396 -0.1675 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6811 3.0284 -0.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4613 1.4471 -0.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2341 4.8124 -0.1295 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6074 3.3263 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1507 0.6605 -0.0207 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0704 5.6473 -1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 -1.5724 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7897 2.5906 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 -1.5073 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2393 -2.7775 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5797 1.7030 2.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4536 -2.6506 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4998 -3.9225 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 -3.8531 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2982 -5.0424 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -3.6461 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1668 -4.8558 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1320 -3.3981 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0176 -4.4258 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6299 -2.1342 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3925 -4.1910 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0048 -1.8995 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8862 -2.9279 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6643 -1.3847 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6208 2.2411 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 3.9595 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3175 2.5404 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 1.7917 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 1.5666 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2967 4.3746 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4992 3.3535 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7928 1.6611 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 5.5152 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7771 3.6591 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3909 4.1973 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 0.2993 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8449 5.0417 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 6.3426 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9746 6.2286 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7084 4.2129 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 4.3971 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 3.2359 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 1.2412 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1908 0.4275 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6735 -0.5821 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3256 -2.8215 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4920 2.3101 3.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4389 1.0356 2.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6828 1.0956 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7644 -5.7242 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 -5.7969 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 -5.4170 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9666 -1.3170 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0743 -4.9943 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3202 -0.8957 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7575 -1.3808 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3015 -0.6390 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4004 -1.1311 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 26 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 29 1 0 0 0 0
5 17 1 0 0 0 0
5 61 1 0 0 0 0
6 18 1 0 0 0 0
6 62 1 0 0 0 0
7 19 1 0 0 0 0
7 63 1 0 0 0 0
8 20 1 0 0 0 0
8 64 1 0 0 0 0
9 26 1 0 0 0 0
9 28 1 0 0 0 0
10 23 1 0 0 0 0
10 65 1 0 0 0 0
11 29 2 0 0 0 0
12 33 1 0 0 0 0
12 37 1 0 0 0 0
13 34 1 0 0 0 0
13 72 1 0 0 0 0
14 36 2 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
23 53 1 0 0 0 0
24 27 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 0 0 0
30 33 2 0 0 0 0
30 66 1 0 0 0 0
31 34 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 71 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 73 1 0 0 0 0
41 43 2 0 0 0 0
41 74 1 0 0 0 0
42 44 2 0 0 0 0
42 75 1 0 0 0 0
43 44 1 0 0 0 0
43 76 1 0 0 0 0
45 77 1 0 0 0 0
45 78 1 0 0 0 0
45 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
4.2 InChl
InChI=1S/C30H34O15/c1-12-28(42-13(2)31)25(36)27(38)29(41-12)40-11-21-23(34)24(35)26(37)30(45-21)43-16-8-17(32)22-18(33)10-19(44-20(22)9-16)14-4-6-15(39-3)7-5-14/h4-10,12,21,23-30,32,34-38H,11H2,1-3H3/t12-,21+,23+,24-,25-,26+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
QZOBONFUOPKXNI-SPTABNQFSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)OC(=O)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)OC(=O)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
